CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101270_s0_t0 (1352)

Formula C₂₅H₂₇N₇O₄

MW 489.53

InChIKey IONDQCDXEHOPKD-QJXVYPFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.56

logP 4.74438

PSA 145.83

MR 132.796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.65763

PM7_Total_Energy_ev -5917.19249

PM7_Electronic_Energy_ev -55348.91394

PM7_Dipole_Debye 11.30084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 464.9

PM7_COSMO_Volue_cubic_ang 584.95

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 2.6128927392739274

OPENEYE_Name 1-[[3-[(~{Z})-[(cyanoamino)-(3-methoxy-4-oxazol-5-yl-anilino)methylene]amino]phenyl]methyl]-3-[[(2~{S})-tetrahydrofuran-2-yl]methyl]urea

SMILES C(#N)NC(=Nc1cccc(c1)CNC(=O)NCC2CCCO2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES N#CN/C(=Nc1cccc(c1)CNC(=O)NC[C@@H]1CCCO1)/Nc1ccc(c(c1)OC)c1cnco1

InChI 1/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-24(30-15-26)31-18-5-2-4-17(10-18)12-28-25(33)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,33)(H2,30,31,32)/f/h28-30,32H

InChI_3D 1S/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-24(30-15-26)31-18-5-2-4-17(10-18)12-28-25(33)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,33)(H2,30,31,32)/t20-/m0/s1

AuxInfo 1/1/N:23,2,19,4,5,20,6,3,21,7,8,24,25,9,1,10,12,13,14,22,11,15,16,17,18,26,27,31,32,29,28,30,33,36,35,34/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;s3;s4d7;d5s7;s6d8;s8d11;d9s11;;;;s19;s19;s20;;s12;s22;t1;s9d10;s13w17;s1s17;s14s17;s18s24;s18s25;d18;s10s16;s21s22;s15s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;/rC:-6.7386,3.0158,0;-5.8476,7.0606,0;-2.7158,.8169,0;-5.1057,7.7311,0;-5.6339,6.0784,0;-3.667,1.1256,0;-3.9385,6.4472,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-4.1522,7.4294,0;-4.6783,5.7667,0;-3.8811,2.1024,0;-2.1775,2.4758,0;-.3065,.9519,0;-5.0462,3.384,0;-2.8883,9.7538,0;-3.6996,14.4199,0;-2.7455,14.1154,0;-4.281,13.6064,0;-2.7379,13.1138,0;-.4845,2.8415,0;-3.4133,8.1032,0;-2.3634,11.4044,0;-7.4786,2.3431,0;1.0014,0,0;-4.3062,4.0567,0;-5.9987,3.6885,0;-4.8336,2.4069,0;-2.6743,8.7769,0;-2.1494,10.4275,0;-3.8413,10.0569,0;.5007,1.5426,0;-3.6916,12.7981,0;-1.4366,3.1474,0;-6.3236,7.2135,0;-2.6109,.3281,0;-5.212,8.2197,0;-6.0048,5.7431,0;-4.0375,.7898,0;-3.4618,6.2964,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.499,14.8779,0;-4.1343,14.6669,0;-2.2479,14.0665,0;-2.6445,14.605,0;-4.6545,13.9388,0;-4.6513,13.2704,0;-2.241,13.1695,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-3.0764,7.7337,0;-3.7502,8.4727,0;-2.8518,11.2974,0;-1.875,11.5114,0;-6.105,4.177,0;-5.2035,2.0705,0;-2.1978,8.6254,0;-1.6729,10.276,0;

Duplicates CHEMBL101270_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t0.sdf

Formula	C₂₅H₂₇N₇O₄
MW	489.53
InChIKey	IONDQCDXEHOPKD-QJXVYPFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.56
logP	4.74438
PSA	145.83
MR	132.796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.65763
PM7_Total_Energy_ev	-5917.19249
PM7_Electronic_Energy_ev	-55348.91394
PM7_Dipole_Debye	11.30084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	464.9
PM7_COSMO_Volue_cubic_ang	584.95
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	2.6128927392739274
OPENEYE_Name	1-[[3-[(~{Z})-[(cyanoamino)-(3-methoxy-4-oxazol-5-yl-anilino)methylene]amino]phenyl]methyl]-3-[[(2~{S})-tetrahydrofuran-2-yl]methyl]urea
SMILES	C(#N)NC(=Nc1cccc(c1)CNC(=O)NCC2CCCO2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	N#CN/C(=Nc1cccc(c1)CNC(=O)NC[C@@H]1CCCO1)/Nc1ccc(c(c1)OC)c1cnco1
InChI	1/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-24(30-15-26)31-18-5-2-4-17(10-18)12-28-25(33)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,33)(H2,30,31,32)/f/h28-30,32H
InChI_3D	1S/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-24(30-15-26)31-18-5-2-4-17(10-18)12-28-25(33)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,33)(H2,30,31,32)/t20-/m0/s1
AuxInfo	1/1/N:23,2,19,4,5,20,6,3,21,7,8,24,25,9,1,10,12,13,14,22,11,15,16,17,18,26,27,31,32,29,28,30,33,36,35,34/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;s3;s4d7;d5s7;s6d8;s8d11;d9s11;;;;s19;s19;s20;;s12;s22;t1;s9d10;s13w17;s1s17;s14s17;s18s24;s18s25;d18;s10s16;s21s22;s15s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;/rC:-6.7386,3.0158,0;-5.8476,7.0606,0;-2.7158,.8169,0;-5.1057,7.7311,0;-5.6339,6.0784,0;-3.667,1.1256,0;-3.9385,6.4472,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-4.1522,7.4294,0;-4.6783,5.7667,0;-3.8811,2.1024,0;-2.1775,2.4758,0;-.3065,.9519,0;-5.0462,3.384,0;-2.8883,9.7538,0;-3.6996,14.4199,0;-2.7455,14.1154,0;-4.281,13.6064,0;-2.7379,13.1138,0;-.4845,2.8415,0;-3.4133,8.1032,0;-2.3634,11.4044,0;-7.4786,2.3431,0;1.0014,0,0;-4.3062,4.0567,0;-5.9987,3.6885,0;-4.8336,2.4069,0;-2.6743,8.7769,0;-2.1494,10.4275,0;-3.8413,10.0569,0;.5007,1.5426,0;-3.6916,12.7981,0;-1.4366,3.1474,0;-6.3236,7.2135,0;-2.6109,.3281,0;-5.212,8.2197,0;-6.0048,5.7431,0;-4.0375,.7898,0;-3.4618,6.2964,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.499,14.8779,0;-4.1343,14.6669,0;-2.2479,14.0665,0;-2.6445,14.605,0;-4.6545,13.9388,0;-4.6513,13.2704,0;-2.241,13.1695,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-3.0764,7.7337,0;-3.7502,8.4727,0;-2.8518,11.2974,0;-1.875,11.5114,0;-6.105,4.177,0;-5.2035,2.0705,0;-2.1978,8.6254,0;-1.6729,10.276,0;
Duplicates	CHEMBL101270_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t0.sdf